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Journal of the American Chemical Society|June 19, 2003
Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferaseMaite Roca, Sergio Martí, Juan Andrés, et al.
Bioorganic & Medicinal Chemistry|April 11, 2007
Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analoguesCláudio N Alves, Sergio Martí, Raquel Castillo, et al.
Advances in Protein Chemistry and Structural Biology|September 17, 2011
Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectivesSilvia Ferrer, Javier Ruiz-Pernía, Sergio Martí, et al.
Journal of the American Chemical Society|December 21, 2006
A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenaseSilvia Ferrer, Iñaki Tuñón, Sergio Martí, et al.
The Journal of Chemical Physics|March 31, 2025
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversityRafael García-Meseguer, Elise Duboué-Dijon, Sergio Martí, et al.
Advanced Materials (Deerfield Beach, Fla.)|June 25, 2025
Ancestral Protein-Based LightingStephanie Willeit, Alexander Mauz, David Gutiérrez-Armayor, et al.
Journal of Chemical Information and Modeling|September 4, 2012
Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivativesNelson Alberto N de Alencar, Paulo Robson M Sousa, José Rogério A Silva, et al.
Journal of the American Chemical Society|November 21, 2013
Increased dynamic effects in a catalytically compromised variant of Escherichia coli dihydrofolate reductaseJ Javier Ruiz-Pernia, Louis Y P Luk, Rafael García-Meseguer, et al.
Communications Chemistry|January 18, 2024
Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2Francisco J Medrano, Sergio de la Hoz-Rodríguez, Sergio Martí, et al.
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